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AcLaSbBr

Alexandria ALEX

Alex-ID: agm005208529 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcLaSbBr
Alex-ID
agm005208529
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.01
ų
Cell a
4.4926
Å
Cell b
4.4926
Å
Cell c
18.5469
Å
α angle
83.04
°
β angle
83.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaSbBr
Ac
2.00 · 25.0%
La
2.00 · 25.0%
Sb
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-1.2536
eV/atom
Corrected total energy
-39.6907
eV
Raw total energy
-39.6907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.6135
Total magnetisation
-1.0126
μB

Additional Information

Prototype ID

ABCD_69_spg12

Decomposition

La5Sb3Br AcBr3 AcSb Ac

Computed at

2022-07-10 09:54:14.751357

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005208529).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005208529
data_agm005208529
_cell_length_a     4.49262
_cell_length_b     4.49262
_cell_length_c     18.54693
_cell_angle_alpha  83.04355
_cell_angle_beta   83.04355
_cell_angle_gamma  60.00000
_cell_volume       321.00550
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.80205 0.80205 0.59385 1.00000
  Ac2 Ac 0.19795 0.19795 0.40615 1.00000
  La1 La 0.60249 0.60249 0.19252 1.00000
  La2 La 0.39751 0.39751 0.80748 1.00000
  Sb1 Sb 0.09725 0.09725 0.70825 1.00000
  Sb2 Sb 0.90275 0.90275 0.29175 1.00000
  Br1 Br 0.69918 0.69918 0.90245 1.00000
  Br2 Br 0.30082 0.30082 0.09755 1.00000
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